[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone

C22H20Cl2N4O2 — CID 91280116

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCCC1c1ccoc1
InChIInChI=1S/C22H20Cl2N4O2/c1-13-20(22(29)27-9-2-3-18(27)15-7-10-30-12-15)21(28-19(26-13)6-8-25-28)14-4-5-16(23)17(24)11-14/h4-8,10-12,18,20-21H,2-3,9H2,1H3
InChIKeyZYXVYYXZEUWKGK-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.46
Rot. Bonds3

About [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 91280116) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone
PubChem CID91280116
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCCC1c1ccoc1
InChIInChI=1S/C22H20Cl2N4O2/c1-13-20(22(29)27-9-2-3-18(27)15-7-10-30-12-15)21(28-19(26-13)6-8-25-28)14-4-5-16(23)17(24)11-14/h4-8,10-12,18,20-21H,2-3,9H2,1H3
InChIKeyZYXVYYXZEUWKGK-UHFFFAOYSA-N
XLogP5.46
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone (CID 91280116) is [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone is CC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCCC1c1ccoc1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZYXVYYXZEUWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2/c1-13-20(22(29)27-9-2-3-18(27)15-7-10-30-12-15)21(28-19(26-13)6-8-25-28)14-4-5-16(23)17(24)11-14/h4-8,10-12,18,20-21H,2-3,9H2,1H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone?
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 443.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(furan-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91280116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).